2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide

C69H67N3O8S — CID 157251095

IUPAC2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide
SMILESCc1ccc(-c2ccc(-c3cccc(Oc4cc(C(C)(C)CC(C)(C)C)c(Oc5cccc(C)c5C#N)cc4C(C)(C)CC(C)(C)C)c3C#N)c(C(=O)c3ccc(Oc4ccccn4)cc3)c2)c(C(=O)c2ccccc2)c1.O=S(=O)=O
InChIInChI=1S/C69H67N3O5.O3S/c1-44-27-33-50(53(36-44)64(73)46-21-14-13-15-22-46)48-30-34-52(54(37-48)65(74)47-28-31-49(32-29-47)75-63-26-16-17-35-72-63)51-23-19-25-60(56(51)41-71)77-62-39-57(68(9,10)42-66(3,4)5)61(38-58(62)69(11,12)43-67(6,7)8)76-59-24-18-20-45(2)55(59)40-70;1-4(2)3/h13-39H,42-43H2,1-12H3;
InChIKeyAWIXGAMWSAOQSR-UHFFFAOYSA-N
MW1098.37 g/mol
LogP17.04
Rot. Bonds16

About 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide

2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide (PubChem CID 157251095) has the molecular formula C69H67N3O8S and a molecular weight of 1098.37 g/mol. Its IUPAC name is 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide.

Molecular Properties

Compound Name2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide
PubChem CID157251095
Molecular FormulaC69H67N3O8S
Molecular Weight1098.37 g/mol
Exact Mass1097.46
IUPAC Name2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide
SMILESCc1ccc(-c2ccc(-c3cccc(Oc4cc(C(C)(C)CC(C)(C)C)c(Oc5cccc(C)c5C#N)cc4C(C)(C)CC(C)(C)C)c3C#N)c(C(=O)c3ccc(Oc4ccccn4)cc3)c2)c(C(=O)c2ccccc2)c1.O=S(=O)=O
InChIInChI=1S/C69H67N3O5.O3S/c1-44-27-33-50(53(36-44)64(73)46-21-14-13-15-22-46)48-30-34-52(54(37-48)65(74)47-28-31-49(32-29-47)75-63-26-16-17-35-72-63)51-23-19-25-60(56(51)41-71)77-62-39-57(68(9,10)42-66(3,4)5)61(38-58(62)69(11,12)43-67(6,7)8)76-59-24-18-20-45(2)55(59)40-70;1-4(2)3/h13-39H,42-43H2,1-12H3;
InChIKeyAWIXGAMWSAOQSR-UHFFFAOYSA-N
XLogP17.04
TPSA173.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.37
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide?
The IUPAC name of 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide (CID 157251095) is 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide.
What is the SMILES notation for 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide?
The canonical SMILES for 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide is Cc1ccc(-c2ccc(-c3cccc(Oc4cc(C(C)(C)CC(C)(C)C)c(Oc5cccc(C)c5C#N)cc4C(C)(C)CC(C)(C)C)c3C#N)c(C(=O)c3ccc(Oc4ccccn4)cc3)c2)c(C(=O)c2ccccc2)c1.O=S(=O)=O.
What is the InChIKey of 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide?
The InChIKey is AWIXGAMWSAOQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H67N3O5.O3S/c1-44-27-33-50(53(36-44)64(73)46-21-14-13-15-22-46)48-30-34-52(54(37-48)65(74)47-28-31-49(32-29-47)75-63-26-16-17-35-72-63)51-23-19-25-60(56(51)41-71)77-62-39-57(68(9,10)42-66(3,4)5)61(38-58(62)69(11,12)43-67(6,7)8)76-59-24-18-20-45(2)55(59)40-70;1-4(2)3/h13-39H,42-43H2,1-12H3;.
What are the key properties of 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide?
2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide has a molecular weight of 1098.37 g/mol, XLogP of 17.04, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(2-benzoyl-4-methylphenyl)-2-(4-pyridin-2-yloxybenzoyl)phenyl]-2-cyanophenoxy]-2,5-bis(2,4,4-trimethylpentan-2-yl)phenoxy]-6-methylbenzonitrile;sulfur trioxide is sourced from PubChem (CID 157251095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).